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Compound Detail

CHEMBL4757879

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CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4757879
Phase Preclinical
Structure Type MOL
InChI Key DHKBTAOKHPQHKT-UHFFFAOYSA-N
5
Targets
22
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

580.7
MW (Da)
4.86
ALogP
9
HBA
2
HBD
100.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H40N8O2
MW 580.74
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.35

Activity Summary

IC50 22 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 8.24 8.24 5.8 1
HCT-116
CHEMBL394
 IC50 7.77 7.046 17.1 5
U2OS
CHEMBL615023
 IC50 7.69 7.15 20.6 7
DLD-1
CHEMBL614285
 IC50 7.61 7.2733 24.6 3
HeLa
CHEMBL399
 IC50 7.55 7.0617 28.4 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK IC50 = 5.8 nM 8.24 Inhibition of recombinant Mps1 (519-808 residues) (unknown origin) incubated for... 26364596
HCT-116 IC50 = 17.1 nM 7.77 Inhibition of colony formation in human HCT-116 cells harboring wild-type Mps1 a... 26364596
HCT-116 IC50 = 20.1 nM 7.7 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 26364596
U2OS IC50 = 20.6 nM 7.69 Antiproliferative activity against human U2OS cells assessed as reduction in cel... 26364596
DLD-1 IC50 = 24.6 nM 7.61 Antiproliferative activity against human DLD-1 cells assessed as reduction in ce... 26364596
DLD-1 IC50 = 24.8 nM 7.61 Inhibition of colony formation in human DLD-1 cells harboring wild-type Mps1 ass... 26364596
HeLa IC50 = 28.4 nM 7.55 Antiproliferative activity against human HeLa cells expressing H2B-YFP assessed ... 26364596
U2OS IC50 = 31.9 nM 7.5 Inhibition of colony formation in human U2OS cells assessed as cell survival inc... 26364596
U2OS IC50 = 33.2 nM 7.48 Inhibition of colony formation in human U2OS cells harboring wild-type LAP-Mps1 ... 26364596
HeLa IC50 = 35.1 nM 7.46 Inhibition of colony formation in human HeLa cells harboring wild-type Mps1 asse... 26364596
HeLa IC50 = 40.1 nM 7.4 Inhibition of colony formation in human HeLa cells assessed as cell survival inc... 26364596
U2OS IC50 = 72.0 nM 7.14 Inhibition of colony formation in human U2OS cells harboring LAP-Mps1 I598F muta... 26364596
HeLa IC50 = 89.2 nM 7.05 Inhibition of colony formation in human HeLa cells harboring Mps1 I598F mutant a... 26364596
U2OS IC50 = 119.0 nM 6.92 Inhibition of colony formation in human U2OS cells harboring LAP-Mps1 531M mutan... 26364596
U2OS IC50 = 129.9 nM 6.89 Inhibition of colony formation in human U2OS cells harboring LAP-Mps1 S611R muta... 26364596
HCT-116 IC50 = 174.0 nM 6.76 Inhibition of colony formation in human HCT-116 cells harboring Mps1 531M mutant... 26364596
DLD-1 IC50 = 248.8 nM 6.6 Inhibition of colony formation in human DLD-1 cells harboring Mps1 S611R mutant ... 26364596
HeLa IC50 = 252.0 nM 6.6 Inhibition of colony formation in human HeLa cells harboring Mps1 C604F mutant a... 26364596
HCT-116 IC50 = 310.2 nM 6.51 Inhibition of colony formation in human HCT-116 cells harboring Mps1 C604Y-B mut... 26364596
HCT-116 IC50 = 326.4 nM 6.49 Inhibition of colony formation in human HCT-116 cells harboring Mps1 C604Y-A mut... 26364596

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 Fibroblast 261
- 10.6019/CHEMBL4689842 HEK-293T 261
- 10.6019/CHEMBL4689842 U2OS 260
26364596 10.1038/onc.2015.319 HeLa 31
26364596 10.1038/onc.2015.319 HCT-116 15
26364596 10.1038/onc.2015.319 U2OS 11
26364596 10.1038/onc.2015.319 DLD-1 8
26364596 10.1038/onc.2015.319 Unchecked 5
- 10.6019/CHEMBL5060014 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5060014 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5060014 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5060014 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5060014 Transcription intermediary factor 1-alpha 1
- 10.6019/CHEMBL5209684 AP2-associated protein kinase 1 1
- 10.6019/CHEMBL5209684 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5209684 Cytoplasmic tyrosine-protein kinase BMX 1
- 10.6019/CHEMBL5060014 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5209684 Calcium/calmodulin-dependent protein kinase kinase 2 1
- 10.6019/CHEMBL5209684 Peripheral plasma membrane protein CASK 1
- 10.6019/CHEMBL5060014 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine